2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium

C16H22FN2O+ — CID 153473094

IUPAC2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2cc(F)ccc2OC)c1CC
InChIInChI=1S/C16H22FN2O/c1-4-8-18-9-10-19(16(18)5-2)12-13-11-14(17)6-7-15(13)20-3/h6-7,9-11H,4-5,8,12H2,1-3H3/q+1
InChIKeyHPSMYWHOEMJUSP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.94
Rot. Bonds6

About 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium

2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium (PubChem CID 153473094) has the molecular formula C16H22FN2O+ and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium.

Molecular Properties

Compound Name2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium
PubChem CID153473094
Molecular FormulaC16H22FN2O+
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2cc(F)ccc2OC)c1CC
InChIInChI=1S/C16H22FN2O/c1-4-8-18-9-10-19(16(18)5-2)12-13-11-14(17)6-7-15(13)20-3/h6-7,9-11H,4-5,8,12H2,1-3H3/q+1
InChIKeyHPSMYWHOEMJUSP-UHFFFAOYSA-N
XLogP2.94
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium
CID 153473092
(5-fluoro-2-methoxyphenyl)methanethiol
CID 24688819
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
4-fluoro-2-hex-3-ynyl-1-methoxybenzene
CID 83943934
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide
CID 167661201
4-fluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 82131275
(5-fluoro-2-methoxyphenyl)-(3-propylimidazol-4-yl)methanol
CID 82769158
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
2-(5-fluoro-2-methoxyphenyl)-N,N-dipropylacetamide
CID 110767187
2-ethyl-1-heptyl-3-hexylimidazol-1-ium
CID 87806997
(5-fluoro-2-methoxyphenyl)phosphane
CID 158974497

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium?
The IUPAC name of 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium (CID 153473094) is 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium.
What is the SMILES notation for 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium?
The canonical SMILES for 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium is CCCn1cc[n+](Cc2cc(F)ccc2OC)c1CC.
What is the InChIKey of 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium?
The InChIKey is HPSMYWHOEMJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN2O/c1-4-8-18-9-10-19(16(18)5-2)12-13-11-14(17)6-7-15(13)20-3/h6-7,9-11H,4-5,8,12H2,1-3H3/q+1.
What are the key properties of 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium?
2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium has a molecular weight of 277.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylimidazol-1-ium is sourced from PubChem (CID 153473094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).